scholarly journals A Network Pharmacology-Based Study on Pharmacological Activities and Mechanisms of Essential Oil in Leaves of C. Grandis ‘Tomentosa’

2021 ◽  
Author(s):  
Jieshu You ◽  
Sheng-cai He ◽  
Liang Chen ◽  
Zhen-hui Guo ◽  
Fei Gao ◽  
...  
Keyword(s):  
Essential Oil ◽  
Function Analysis ◽  
Network Pharmacology ◽  
Chemical Components ◽  
Pathway Enrichment Analysis ◽  
Health Food ◽  
Disease Network ◽  
Pharmacological Activities ◽  
Integrated Network ◽  
Target Disease

Abstract Background and Objective: Citrus grandis ‘Tomentosa’, as the fruit epicarp of C. grandis ‘Tomentosa’ or C. grandis (L.) Osbeck, is widely used in health food and medicine. Actually, based on our survey results, there are also rich essential oils with bioativities in leaves, but the chemical compounds in this part and relevant pharmacological activities have never been studied systematically yet. Therefore, this study was to preliminarily decipher the pharmacological activities and mechanisms of the essential oil in leaves of C. grandis ‘Tomentosa’ by an integrated network pharmacology approach. Methods: Essential oil compositions from leaves of C. grandis ‘Tomentosa’ were identified using GC-MS/MS. And then the targets of these oil compositions were predicted and screened from TCMSP, SwissTargetPrediction, STITCH and SEA databases. STRING database was used to construct the protein-protein interaction networks, and the eligible protein targets were input into WebGestalt 2019 to carry out GO enrichment and KEGG pathway enrichment analysis. Based on the potential targets, disease enrichment information was obtained by TTD databases. Cytoscape software was used to construct the component-target-disease network diagrams. Results: Finally, 61 essential oil chemical components were identified by GC-MS/MS, which correspond to 679 potential targets. Biological function analysis showed that there were 12, 19, and 12 GO entries related to biological processes, cell components and molecular functions, respectively. 43 KEGG pathways were identified, of which the most significant categories were terpenoid backbone biosynthesis, TNF signaling pathway and leishmaniasis. The component-target-disease network diagram revealed that the essential oil compositions in leaves of C. grandis ‘Tomentosa’ could treat tumors, immune diseases, neurodegenerative diseases and respiratory diseases, which were highly related to CHRM1, PTGS2, CASP3, MAP2K1 and CDC25B.Conclusion: This study may provide a new insight into C. grandis ‘Tomentosa’ or C. grandis (L.) Osbeck and may provide useful information for future utilization and development.

scholarly journals Study on the Mechanism of Lianpu Drink for the Treatment of Chronic Gastritis Based on Network Pharmacology

2021 ◽  
Vol 2021 ◽  
pp. 1-13
Author(s):  
Shuhan Zhou ◽  
Yanjun Duan ◽  
Yu Deng ◽  
Miao Wang ◽  
Chaoqun Huang ◽  
...  
Keyword(s):  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Signaling Pathway ◽  
Chronic Gastritis ◽  
Mechanisms Of Action ◽  
Network Pharmacology ◽  
Biological Pathway ◽  
Disease Network ◽  
Target Disease ◽  
Compound Target

Chronic gastritis (CG) places a considerable burden on the healthcare system worldwide. Traditional Chinese Medicine (TCM) formulas characterized by multicompounds and multitargets have been acknowledged with striking effects in the treatment of CG in China’s history. Nevertheless, their accurate mechanisms of action are still ambiguous. In this study, we analyzed the effective compounds, potential targets, and related biological pathway of Lianpu Drink (LPD), a TCM formula which has been reported to have a therapeutic effect on CG, by contrasting a “compound-target-disease” network. According to the results, 92 compounds and 5762 putative targets of LPD were screened; among them, 8 compounds derived from different herbs in LPD and 30 common targets related to LPD and CG were selected as candidate compounds and precision targets, respectively. Meanwhile, the predicted common targets were verified by Kyoto Encyclopedia of Genes and Genomes (KEGG) signaling pathway analysis and pharmacological experiments. The results demonstrated that quercetin, ephedrine, trigonelline, crocetin, and β-sitosterol were major effective compounds of LPD responsible for the CG treatment by inhibiting the activation of the JAK 2-STAT 3 signaling pathway to reduce the expressions of cyclin D1 and Bcl-2 proteins. The study provides evidence for the mechanism of understanding of LPD for the treatment of CG.

scholarly journals Network Pharmacology-Based Investigation into the Mechanisms of Quyushengxin Formula for the Treatment of Ulcerative Colitis

2019 ◽  
Vol 2019 ◽  
pp. 1-22
Author(s):  
Haojie Yang ◽  
Ying Li ◽  
Sichen Shen ◽  
Dan Gan ◽  
Changpeng Han ◽  
...  
Keyword(s):  
Ulcerative Colitis ◽  
Bioactive Compounds ◽  
Functional Enrichment ◽  
Network Pharmacology ◽  
Disease Network ◽  
Pathway Network ◽  
Similarity Algorithm ◽  
Target Network ◽  
Target Disease ◽  
Compound Target

Objective. Ulcerative colitis (UC) is a chronic idiopathic inflammatory bowel disease whose treatment strategies remain unsatisfactory. This study aims to investigate the mechanisms of Quyushengxin formula acting on UC based on network pharmacology. Methods. Ingredients of the main herbs in Quyushengxin formula were retrieved from the Traditional Chinese Medicine Systems Pharmacology (TCMSP) database. Absorption, distribution, metabolism, and excretion properties of all ingredients were evaluated for screening out candidate bioactive compounds in Quyushengxin formula. Weighted ensemble similarity algorithm was applied for predicting direct targets of bioactive ingredients. Functional enrichment analyses were performed for the targets. In addition, compound-target network, target-disease network, and target-pathway network were established via Cytoscape 3.6.0 software. Results. A total of 41 bioactive compounds in Quyushengxin formula were selected out from the TCMSP database. These bioactive compounds were predicted to target 94 potential proteins by weighted ensemble similarity algorithm. Functional analysis suggested these targets were closely related with inflammatory- and immune-related biological progresses. Furthermore, the results of compound-target network, target-disease network, and target-pathway network indicated that the therapeutic effects of Quyushengxin on UC may be achieved through the synergistic and additive effects. Conclusion. Quyushengxin may act on immune and inflammation-related targets to suppress UC progression in a synergistic and additive manner.

Network Pharmacology Analysis on Zhichan Powder in the Treatment of Parkinson's Disease

2020 ◽  
Vol 23 (1) ◽  
pp. 28-40
Author(s):  
Jia Li ◽  
Xinchang Qi ◽  
Yajuan Sun ◽  
Yingyu Zhang ◽  
Jiajun Chen
Keyword(s):  
Parkinson’S Disease ◽  
Parkinson's Disease ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Mechanism Of Action ◽  
Network Pharmacology ◽  
Chemical Components ◽  
Active Components ◽  
Effective Components ◽  
Target Disease

Aim and Objective: Effective components and the mechanism of action of Zhichan powder for the treatment of Parkinson's disease were researched at a systematic level. Materials and Methods: Screening of active components in Zhichan powder for the treatment of Parkinson's disease was conducted using the Traditional Chinese Medicine Systems Pharmacology database, and a medicine-target-disease network was established with computational network pharmacology. Results: By using network pharmacology methods, we identified 18 major active components in Zhichan powder through screening, indicating a connection between chemical components of this Traditional Chinese Medicine and Parkinson’s disease-related targets. Conclusion: The medicine-target-disease system of Zhichan powder established by network pharmacology permitted visualization of clustering and differences among chemical components in this prescription, as well as the complex mechanism of molecular activities among those effective components, relevant targets, pathways, and the disease. Thus, our results provide a new perspective and method for revealing the mechanism of action of Traditional Chinese Medicine prescriptions.

scholarly journals Network Pharmacology Study Reveals the Mechanism of Astragali Radix in Treatment of Diabetic Nephropathy

2020 ◽  
Author(s):  
Chongmei Tian ◽  
Jing-bai Chen ◽  
Xiang Chen ◽  
Dao-zong Xia
Keyword(s):  
Diabetic Nephropathy ◽  
Signaling Pathway ◽  
Mapk Signaling ◽  
Mapk Signaling Pathway ◽  
Network Pharmacology ◽  
Signal Pathways ◽  
Therapeutic Effects ◽  
Disease Network ◽  
Astragali Radix ◽  
Target Disease

Abstract Background Diabetic nephropathy (DN), a unique complication of diabetes, could contribute to an increase in mortality. In this study, we predicted and proved the molecular pharmacological mechanism concerning the protective effects of Astragali Radix on DN. Methods The same potential target genes from Astragali Radix and DN were analyzed and constructed the protein interaction network. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment-related major targets and signal pathways were performed. The drug-ingredients-target-disease network was visually built using Cytoscape 3.6.1. The beneficial pharmacological activities of quercetin from Astragali Radix were confirmed by CCK-8 assay, determination of antioxidant parameters and Western blotting analysis. Results There are 12 bioactive components from Astragali Radix and 56 same targets between Astragali Radix and DN. The GO analysis results showed that the biological processes mainly included protein homodimerization activity. KEGG analysis indicate that the screened targets were most closely linked to the mitogen-activated protein kinase (MAPK) signaling pathway. The drug-ingredients-target-disease network results revealed that the therapeutic effects of Astragali Radix mainly included oxidative stress, inflammatory reaction and apoptosis. During the verification process, quercetin from Astragali Radix could attenuate cytotoxicity, enhance catalase (CAT) and superoxide dismutase (SOD) activities and suppress MAPK signaling pathway. Conclusions In the current study, network pharmacology with experimental analysis predicted and proved the therapeutic function of Astragali Radix by improving antioxidant capacity and suppressing MAPK signaling pathway, these investigations could provide a new perspective for further exploration of Astragali Radix on DN treatment.

scholarly journals Network pharmacology study of Citrus reticulata and Pinellia ternata in the treatment of non-small cell lung cancer

2022 ◽  
Vol 67 (4) ◽  
pp. 10-17
Author(s):  
Changyang Li ◽  
Hongxiu Lu ◽  
Xianghu Jiang ◽  
Xuefeng Guo ◽  
Hua Zhong ◽  
...  
Keyword(s):  
Antigen Processing ◽  
Target Genes ◽  
Endocrine Resistance ◽  
Network Pharmacology ◽  
Citrus Reticulata ◽  
Ppi Network ◽  
Disease Network ◽  
Pinellia Ternata ◽  
Target Disease ◽  
Antigen Processing And Presentation

It has been recognized that Citrus reticulata and Pinellia ternata have a good therapeutic effect on NSCLC. However, the potential mechanism of C. reticulata and P. ternata in the treatment of NSCLC based on network pharmacology analysis is not clear. The “Drug-Component-Target-Disease” network was constructed by Cytoscape, and the protein interaction (PPI) network was constructed by STRING. Our study indicated that 18 active ingredients of C. reticulata and P. Ternata were screened from the TCMSP database, and 56 target genes of C. reticulata and P. Ternata for the treatment of NSCLC were identified, and we constructed the “Drug-Component-Target-Disease” network. In this study, we screened 56 PPI core genes to establish a PPI network. We concluded that the network pharmacology mechanism of the effect of C. reticulata and P. Ternata  on NSCLC may be closely related to the protein expressed by TP53, ESR1, FOS, NCOA3 and MAPK8, and these may play the therapeutic roles by regulating the IL-17 signaling pathway, antigen processing and presentation, microRNAs in cancer and endocrine resistance.

scholarly journals Study on mechanism of the Hanshi Zufei syndrome formula for COVID-19 based on network pharmacology

2020 ◽  
Author(s):  
Wenjiang Zheng ◽  
Yongshi Ni ◽  
Qian Yan ◽  
Ying Huang ◽  
Jiqiang Li ◽  
...  
Keyword(s):  
Metal Ion ◽  
Acid Metabolism ◽  
Trp Channels ◽  
Function Analysis ◽  
Ion Homeostasis ◽  
Network Pharmacology ◽  
Pathway Enrichment Analysis ◽  
Active Constituents ◽  
Metal Ion Homeostasis ◽  
Pharmacologically Active

Abstract Objective To study the mechanisms of Hanshi Zufei syndrome formula (HSZF) for coronavirus disease 2019 (COVID-19) using network pharmacology. Methods We screened the potential active constituents (oral bioavailability [OB] ≥ 30%, drug-likeness [DL] ≥ 0.18) of HSZF using the Traditional Chinese Medicine Systems Pharmacology (TCMSP) database, predicted targets using the Swiss TargetPrediction database, constructed a pharmacologically active-compound–potential-target network and a protein–protein interaction (PPI) network using Cytoscape software, and used the org.Hs.eg.db and ClusterProfiler data packages in R language software to perform gene ontology (GO) biological-function analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis on the potential targets of HSZF. Results A total of 170 effective active constituents, such as Genkwanin, diosmetin, wogonin, quercetin, kaempferol, luteolin, and herbacetin were obtained through oral OB and DL screenings. These constituents act on targets such as kininogen-1 (KNG1), epidermal growth factor receptor (EGFR), Caspase-3 (CASP3), signal transducer and activator of transcription 3 (STAT3), EStrogen Receptor 1 (ESR1), angiotensin-converting enzyme 2 (ACE2), and myeloperoxidase (MPO); participate in biological processes such as cellular metal ion homeostasis, calcium ion homeostasis, unsaturated fatty acid metabolism, and positive regulation of phospholipase activity; and treat COVID-19 through pathways such as apoptosis, calcium signaling, phospholipase D signaling, arachidonic acid metabolism, platelet activation, renin–angiotensin system (RAS), and inflammatory-mediator regulation of transient receptor potential (TRP) channels. Conclusion Flavonoids are important in the mechanism by which HSZF treats COVID-19. Inhibition of inflammatory response and regulation of both immune function and cell apoptosis might be important mechanisms of HSZF for this disease.

scholarly journals Exploring the Mechanisms Underlying the Therapeutic Effect of Salvia Miltiorrhiza Against Diabetic Nephropathy Using Network Pharmacology and Molecular Docking

2020 ◽  
Author(s):  
Li-Li Zhang ◽  
Lin Han ◽  
Xin-Miao Wang ◽  
Yu Wei ◽  
Jing-Hui Zheng ◽  
...  
Keyword(s):  
Diabetic Nephropathy ◽  
Molecular Docking ◽  
Therapeutic Effect ◽  
Molecular Mechanisms ◽  
Function Analysis ◽  
Salvia Miltiorrhiza ◽  
Network Pharmacology ◽  
Pathway Enrichment Analysis ◽  
Ppi Network ◽  
Active Ingredients

Abstract BackgroundThe mechanisms underlying the therapeutic effect of Salvia Miltiorrhiza (SM) against diabetic nephropathy (DN) using systematic network pharmacology and molecular docking methods were examined.MethodsTCMSP database was used to screen the active ingredients of SM. Gene targets were obtained using Swiss Target Prediction and TCMSP databases. Related targets of DN were retrieved from the Genecards and DisGeNET databases. Next, a PPI network was constructed using the common targets of SM-DN in the STRING database. The Metascape platform was used for GO function analysis and Cytoscape plug-in ClueGO was used for KEGG pathway enrichment analysis. Molecular docking was performed using iGEMDOCK and AutoDock Vina software. Pymol and LigPlos were used for mapping the network. ResultsSixty-six active ingredients and 189 targets were screened from SM. Among them, 64 targets overlapped with DN targets. The PPI network diagram revealed that AKT1, VEGFA, IL6, TNF, MAPK1, TP53, EGFR, STAT3, MAPK14, and JUN were the top 10 relevant targets. GO and KEGG analyses mainly focused on advanced glycation end products, oxidative stress, inflammatory response, and immune regulation. Molecular docking revealed that the potential target genes closely related to DN, including TNF, NOS2, and AKT1, were more stable in combination with salvianolic acid B, and their stability was better than that of tanshinone IIA.ConclusionThis study reveals the active components and potential molecular mechanisms involved in the therapeutic effect of SM against DN and provides a reference for the wide application of SM in clinically managing DN.

scholarly journals A Network Pharmacology-Based Study on Alzheimer disease prevention and treatment of Qiong Yu Gao

2020 ◽  
Author(s):  
Jieshu You ◽  
Chen-yue Li ◽  
Wei Chen ◽  
Xia-lin Wu ◽  
Li-jie Huang ◽  
...  
Keyword(s):  
Signaling Pathway ◽  
Molecular Mechanisms ◽  
Kegg Pathway ◽  
Herbal Medicines ◽  
Enrichment Analysis ◽  
Network Pharmacology ◽  
Pathway Enrichment Analysis ◽  
Integrated Network ◽  
Resistance Pathway ◽  
Prevention And Treatment

Abstract Background and objective: As the pathological mechanisms of AD is complex, increasing evidence have demonstrated Chinese Medicine with multi-ingredients and multi-targets may be more suitable for the treatment of diseases with complex pathogenesis. Therefore, the study was to preliminarily decipher the bioactive compounds and potential mechanisms of Qiong Yu Gao (QYG) for AD prevention and treatment by an integrated network pharmacology approach. Methods: Putative ingredients of QYG and significant genes of AD were retrieved from public database after screening. Then QYG ingredients target proteins/genes were obtained by target fishing. Compound-target-disease network was constructed using Cytoscape to decipher the mechanism of QYG for AD. KEGG pathway and GO enrichment analysis were performed to investigate the molecular mechanisms and pathways related to QYG for AD treatments. Results: Finally, 70 compounds and 511 relative drug targets were collected. In which, 17 representative direct targets were found. Gene ontology enrichment analysis revealed that the adenylate cyclase-inhibiting G-protein coupled acetylcholine receptor signaling pathway was the key biological processes and were regulated simultaneously by the 17 direct targets. KEGG pathway enrichment analysis found that three signaling pathways were closely related with AD treatment by QYG, including PI3K-Akt signaling pathway, regulation of actin cytoskeleton pathway and insulin resistance pathway. Conclusion: This study demonstrated that QYG exerted the effect of treating AD by regulating multi-targets with multi-components. Furthermore, the study demonstrated that a network pharmacology-based approach was useful for elucidation of the interrelationship between complex diseases and interventions of Chinese herbal medicines.

scholarly journals A Network Pharmacology Approach and Molecular Docking Technology to Uncover the Potential Molecular Mechanism of Astragalus -Scorpion on Prostate Cancer

2021 ◽  
Author(s):  
Litong Wu ◽  
Ying Chen ◽  
Mingjing Chen ◽  
Yueqin Yang ◽  
Zuzhao Che ◽  
...  
Keyword(s):  
Prostate Cancer ◽  
Molecular Docking ◽  
Active Ingredient ◽  
Enrichment Analysis ◽  
Network Pharmacology ◽  
Active Ingredients ◽  
Disease Network ◽  
The Core ◽  
Target Disease ◽  
The Common

Abstract Objective: To investigate the molecular mechanism of Astragalus-Scorpion in the treatment of prostate cancer by network pharmacology and molecular docking technology.Methods: Using TCMSP, BATMAN-TCM, TCMID and Swiss TargetPrediction Databases to retrieve the active ingredients and corresponding targets of Astragalus-Scorpion. The targets related to prostate cancer were retrieved through GeneCards, so as to obtain the common targets of Astragalus-Scorpion and prostate cancer. The common targets were input into the STRING database for protein interaction analysis. Cytoscape software was used to construct the active “ingredient-target-disease” network, and GO and KEGG enrichment analysis were performed on the common targets. To screen the core ingredients and targets that play therapeutic roles, Autodock software was used for molecular docking verification. Results: 27 active ingredients, 340 potential targets related to active ingredients, 898 targets related to disease and 122 common targets were screened from Astragalus-Scorpion totally. The core targets of PPI network were JUN, AKT1, IL6, MAPK1 and RELA, while the core active ingredients in the active ingredient-target-disease network were quercetin, kaempferol, formononetin, 7-o-methylisomucronulatol and calycosin.762 GO entries and 154 pathways were obtained by enrichment analysis totally. The molecular docking results showed that quercetin binds to AKT1 and RELA, kaempferol to AKT1, and formononetin to RELA, all of which were stable. Conclusion: Quercetin, kaempferol and others in the Astragalus-Scorpion can regulate multiple signaling pathways such as PI3K-Akt signaling pathway by binding to targets such as AKT1 related to prostate cancer, inhibit the proliferation of tumor to play a role for prostate cancer.

scholarly journals Study on the Multitarget Mechanism and Key Active Ingredients of Herba Siegesbeckiae and Volatile Oil against Rheumatoid Arthritis Based on Network Pharmacology

2019 ◽  
Vol 2019 ◽  
pp. 1-15 ◽  
Author(s):  
Xin Yang ◽  
Yahui Li ◽  
Runlin Lv ◽  
Haibing Qian ◽  
Xiangyun Chen ◽  
...  
Keyword(s):  
Rheumatoid Arthritis ◽  
Molecular Docking ◽  
Essential Oil ◽  
Small Molecule ◽  
Molecular Mechanisms ◽  
Experimental Studies ◽  
Volatile Oil ◽  
Network Pharmacology ◽  
Chemical Components ◽  
Active Ingredients

Background. Herba Siegesbeckiae (HS, Xixiancao in Chinese) is widely used to treat inflammatory joint diseases such as rheumatoid arthritis (RA) and arthritis, and its molecular mechanisms and active ingredients have not been completely elucidated. Methods. In this study, the small molecule ligand library of HS was built based on Traditional Chinese Medicine Systems Pharmacology (TCMSP). The essential oil from HS was extracted through hydrodistillation and analyzed by Gas Chromatography-Mass Spectrometer (GC-MS). The target of RA was screened based on Comparative Toxicogenomics Database (CTD). The key genes were output by the four algorithms’ maximum neighborhood component (MNC), degree, maximal clique centrality (MCC), and stress in cytoHubba in Cytoscape, while biological functions and pathways were also analyzed. The key active ingredients and mechanism of HS and essential oil against RA were verified by molecular docking technology (Sybyl 2.1.1) in treating RA. The interaction between 6 active ingredients (degree ≥ 5) and CSF2, IL1β, TNF, and IL6 was researched based on the software Ligplot. Results. There were 31 small molecule constituents of HS and 16 main chemical components of essential oil (relative content >1%) of HS. There were 47 chemical components in HS. Networks showed that 9 core targets (TNF, IL1β, CSF2, IFNG, CTLA4, IL18, CD26, CXCL8, and IL6) of RA were based on Venn diagrams. In addition, molecular docking simulation indicated that CSF2, IL1β, TNF, and IL6 had good binding activity with the corresponding compounds (degree > 10).The 6 compounds (degree ≥ 5) of HS and essential oil had good interaction with 5 or more targets. Conclusion. This study validated and predicted the mechanism and key active ingredients of HS and volatile oil in treating RA. Additionally, this study provided a good foundation for further experimental studies.

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